Theoretical simple estimation and accurate evaluation of local aromaticity for polycyclic conjugated hydrocarbons

2014 ◽  
Vol 27 (7) ◽  
pp. 555-564 ◽  
Author(s):  
Shogo Sakai
Keyword(s):  
Accurate Evaluation ◽  
Conjugated Hydrocarbons ◽  
Simple Estimation ◽  
Polycyclic Conjugated Hydrocarbons ◽  
Local Aromaticity

Characterization of Local Aromaticity in Polycyclic Conjugated Hydrocarbons Based on Anisotropy of π-Electron Density

2017 ◽  
Vol 2 (35) ◽  
pp. 11526-11536 ◽  
Author(s):  
Rohoullah Firouzi ◽  
Hoda Shafie ◽  
Hassan Tohidnia
Keyword(s):  
Electron Density ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons ◽  
Local Aromaticity

scholarly journals Verifying the PCP-rule by five-center bond indices

2009 ◽  
Vol 74 (5) ◽  
pp. 549-554 ◽  
Author(s):  
Jelena Djurdjevic ◽  
Ivan Gutman ◽  
Robert Ponec
Keyword(s):  
Membered Ring ◽  
Energy Effect ◽  
Conjugated Hydrocarbons ◽  
Cyclic Conjugation ◽  
Bond Indices ◽  
Polycyclic Conjugated Hydrocarbons

According to the recently discovered PCP-rule, the (stabilizing) energy- effect of the cyclic conjugation in the 5-membered ring of acenaphthyleneand fluoranthene-type polycyclic conjugated hydrocarbons increases with the number of phenyl-cyclopentadienyl (PCP) fragments present in the molecule. It is now shown that the validity of the PCP-rule is also supported by the 5-center bond indices, an independent quantitative theoretical measure of cyclic conjugation in 5-membered rings.

Correlations between Local Aromaticity Indices of Bipartite Conjugated Hydrocarbons

2010 ◽  
Vol 114 (18) ◽  
pp. 5870-5877 ◽  
Author(s):  
Alexandru T. Balaban ◽  
Jelena Đurđević ◽  
Ivan Gutman ◽  
Svetlana Jeremić ◽  
Slavko Radenković
Keyword(s):  
Conjugated Hydrocarbons ◽  
Local Aromaticity

A theoretical study on a series of polycyclic conjugated hydrocarbons—dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity

2019 ◽  
Vol 7 (22) ◽  
pp. 6721-6727
Author(s):  
Hang Yin ◽  
Daoyuan Zheng ◽  
Yan Qiao ◽  
Xiaofang Chen
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study ◽  
Energy Gap ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons

A multi-dimensional relationship founded on the targeted [N] number, the energy gap (Eg) and the aromatic degree was constructed for predicting cyclobutadienoid-containing dinaphthobenzo[1,2:4,5]dicyclobutadienes (DNBDCs) with better charge transport properties.

Aromaticity of Polycyclic Conjugated Hydrocarbons

ChemInform ◽  
2003 ◽  
Vol 34 (48) ◽  
Author(s):  
Milan Randic
Keyword(s):  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons

Isomer enumeration of some polygonal systems representing polycyclic conjugated hydrocarbons

1996 ◽  
Vol 376 (1-3) ◽  
pp. 495-505 ◽  
Author(s):  
S.J. Cyvin ◽  
B.N. Cyvin ◽  
J. Brunvoll
Keyword(s):  
Isomer Enumeration ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons

scholarly journals Extremal octagonal chains with respect to the spectral radius

2018 ◽  
Vol 34 ◽  
pp. 356-372 ◽  
Author(s):  
Xianya Geng ◽  
Shuchao Li ◽  
Wei Wei
Keyword(s):  
Spectral Radius ◽  
Characteristic Polynomials ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons ◽  
Chain Graphs

Octagonal systems are tree-like graphs comprised of octagons that represent a class of polycyclic conjugated hydrocarbons. In this paper, a roll-attaching operation for the calculation of the characteristic polynomials of octagonal chain graphs is proposed. Based on these characteristic polynomials, the extremal octagonal chains with n octagons having the maximum and minimum spectral radii are identified.

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